Ab-initio simulation of the ionization and fragmentation of acetylene by strong femtosecond laser pulses

3rd International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Russakoff, Arthur^1 ; Bubin, Sergiy^2 ; Varga, Kalman^1

Department of Physics and Astronomy, Vanderbilt University, Nashville

TN

37235, United States^1

Department of Chemistry, University of Rochester, Rochester

NY

14627, United States^2

关键词: Ab initio simulations;    Ionization dynamics;    Kohn-Sham orbitals;    Laser fields;    Laser polarization;    Nuclear dynamics;    Real-space;    Short laser pulse;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/574/1/012055/pdf
DOI  :  10.1088/1742-6596/574/1/012055

来源: IOP

【 摘 要 】

The electron and nuclear dynamics of acetylene when interacting with strong short laser pulses has been simulated in the framework of real-space Time Dependent Density Functional Theory (TDDFT) and molecular dynamics. The stretching and dissociation of individual bonds are reported, and are shown to depend on the laser field intensity and orientation relative to the laser polarization. The ionization dynamics, including ionization from individual Kohn-Sham orbitals, is also reported. The orbital ionization dynamics are shown to vary with an increase in the intensity of the laser field.